3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 114542074

IUPAC3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NC2CCC(C)(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-14(2)8-7-10(9-14)16-12-6-4-5-11(15-3)13(12)17(18)19/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyCDCPKKSBBRUUPO-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.63
Rot. Bonds4

About 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 114542074) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID114542074
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NC2CCC(C)(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-14(2)8-7-10(9-14)16-12-6-4-5-11(15-3)13(12)17(18)19/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyCDCPKKSBBRUUPO-UHFFFAOYSA-N
XLogP3.63
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
N-(3,3-dimethylcyclopentyl)-3-fluoro-2-methylaniline
CID 80704928
2-[(3,3-dimethylcyclopentyl)amino]-N-methylbenzenesulfonamide
CID 80705108
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
2,2-dimethyl-N-(3-methyl-2-nitrophenyl)oxan-4-amine
CID 102605268
2-bromo-N-(3,3-dimethylcyclopentyl)aniline
CID 80692148
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 114542074) is 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(NC2CCC(C)(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is CDCPKKSBBRUUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2)8-7-10(9-14)16-12-6-4-5-11(15-3)13(12)17(18)19/h4-6,10,15-16H,7-9H2,1-3H3.
What are the key properties of 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 114542074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).